Fluorine in PDB 4luv: Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions

The structure of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4luv was solved by M.D.Feldkamp, A.O.Frank, J.P.Kennedy, A.G.Waterson, E.O.Olejnczak, N.F.Pelz, J.D.Patrone, B.Vangamudi, D.V.Camper, O.W.Rossanese, S.W.Fesik, W.J.Chazin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.03 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.971, 53.528, 54.046, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 17

The structure of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions (pdb code 4luv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4luv:

Fluorine binding site 1 out of 1 in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:51.5 occ:1.00 F16 A:1XS201 0.0 51.5 1.0 C10 A:1XS201 1.3 52.1 1.0 H091 A:1DZ202 2.2 53.5 0.8 C13 A:1XS201 2.3 50.0 1.0 C08 A:1XS201 2.3 57.0 1.0 H131 A:1XS201 2.5 60.0 1.0 CL1 A:1XS201 2.9 76.4 1.0 C09 A:1DZ202 3.1 44.6 0.8 HD21 A:LEU87 3.3 25.1 1.0 H101 A:1DZ202 3.5 55.3 0.7 HG21 A:VAL93 3.5 33.7 1.0 C12 A:1XS201 3.6 41.6 1.0 HG11 A:VAL93 3.6 32.7 1.0 C09 A:1XS201 3.6 48.6 1.0 C10 A:1DZ202 3.7 46.1 0.7 HD11 A:ILE95 4.0 16.4 0.5 C07 A:1XS201 4.1 42.5 1.0 C08 A:1DZ202 4.1 45.3 0.7 CD2 A:LEU87 4.1 20.9 1.0 HB A:VAL93 4.2 24.9 1.0 H081 A:1DZ202 4.2 54.4 0.7 HD22 A:LEU87 4.3 25.1 1.0 CG2 A:VAL93 4.4 28.1 1.0 H121 A:1XS201 4.4 50.0 1.0 H091 A:1XS201 4.4 58.4 1.0 HD23 A:LEU87 4.4 25.1 1.0 HG3 A:MET57 4.4 26.4 0.4 HD11 A:ILE95 4.4 31.1 0.6 CG1 A:VAL93 4.4 27.2 1.0 HE2 A:MET57 4.5 29.1 0.6 CB A:VAL93 4.6 20.8 1.0 SD A:MET57 4.7 33.5 0.6 HE1 A:MET57 4.7 29.1 0.6 HD11 A:LEU87 4.7 26.1 1.0 HG23 A:VAL93 4.8 33.7 1.0 CD1 A:ILE95 4.8 13.7 0.5 CE A:MET57 4.8 24.2 0.6 HD12 A:ILE95 4.9 16.4 0.5 HG12 A:VAL93 4.9 32.7 1.0

A.O.Frank, M.D.Feldkamp, J.P.Kennedy, A.G.Waterson, N.F.Pelz, J.D.Patrone, B.Vangamudi, D.V.Camper, O.W.Rossanese, W.J.Chazin, S.W.Fesik. Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions Using A Fragment-Linking Approach. J.Med.Chem. V. 56 9242 2013.
ISSN: ISSN 0022-2623
PubMed: 24147804
DOI: 10.1021/JM401333U